2-(methoxymethyl)-5-{1-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl}pyrimidine

• ChemBase编号: 608726
• 分子式: C18H16N6O
• 平均质量: 332.35924
• 单一同位素质量: 332.13855916
• SMILES: c1(n(c2ccc(c3[nH]ncc3)cc2)ccn1)c1cnc(nc1)COC
• Canonical SMILES: COCc1ncc(cn1)c1nccn1c1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C18H16N6O/c1-25-12-17-20-10-14(11-21-17)18-19-8-9-24(18)15-4-2-13(3-5-15)16-6-7-22-23-16/h2-11H,12H2,1H3,(H,22,23)
• InChIKey: NXMWAVIUWLBXHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methoxymethyl)-5-{1-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl}pyrimidine
• IUPAC传统名: 2-(methoxymethyl)-5-{1-[4-(2H-pyrazol-3-yl)phenyl]imidazol-2-yl}pyrimidine
• 别名: 2-(methoxymethyl)-5-{1-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl}pyrimidine

理论计算性质

JChem

• Acid pKa: 12.446017
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7224183
• LogD (pH = 7.4): 1.9435729
• Log P: 1.947454
• 摩尔折射率: 115.5512 cm^3
• 极化性: 38.041824 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.79
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5